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qp2/src/utils
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
2023-08-07 17:41:40 +02:00
..
angular_integration.irp.f Initial commit 2019-01-25 11:39:31 +01:00
block_diag_degen_core.irp.f added routines to rotate orbitals without touching core orbitals 2023-06-22 11:58:32 +02:00
block_diag_degen.irp.f tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00
c_funcs.c Removed internal reads in zmq 2021-03-31 13:36:42 +02:00
c_functions.f90 Fast MKL on AMD 2023-07-04 01:43:44 +02:00
cgtos_one_e.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
cgtos_utils.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
constants.include.F Sorting with C stdlib 2023-02-16 10:45:53 +01:00
cpx_erf.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
extrapolation.irp.f Linear dependencies cutoff 2020-05-25 11:31:28 +02:00
EZFIO.cfg forgot file 2021-05-16 11:24:05 +02:00
fast_mkl.c integer8 in cholesky 2023-07-04 01:22:12 +02:00
format_w_error.irp.f Changed formats E to ES 2023-07-04 22:17:31 +02:00
fortran_mmap.c Cleaning in C 2023-08-05 01:47:48 +02:00
integration.irp.f \int dr2 phi_i(r2) phi_j(r2) u(r12) v_1b(r2) 2023-07-02 00:19:17 +02:00
intel.f90 Sorting compatible with old IPP 2021-05-31 12:16:00 +02:00
linear_algebra.irp.f fix bug restore_symmetry 2023-07-17 17:05:48 +02:00
loc.f tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00
map_functions.irp.f Fixed writing MOs for large sizes' 2023-07-06 17:13:48 +02:00
map_module.f90 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
memory.irp.f Improve memory control 2023-07-11 22:17:40 +02:00
mmap.f90 Fixed writing MOs for large sizes' 2023-07-06 17:13:48 +02:00
NEED Initial commit 2019-01-25 11:39:31 +01:00
one_e_integration.irp.f cos x GTOs integ added 2023-03-04 17:49:48 +01:00
prim_in_r.irp.f Fixed division by zero in RSDFT 2020-05-20 11:45:41 +02:00
qsort_module.f90 Sorting with C stdlib 2023-02-16 10:45:53 +01:00
qsort.c Sorting with C stdlib 2023-02-16 10:45:53 +01:00
qsort.org Sorting with C stdlib 2023-02-16 10:45:53 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00
set_multiple_levels_omp.irp.f Fixing CSF 2022-02-07 23:34:09 +01:00
shank.irp.f added the possibility to use no_vvvv integrals from EZFIO 2020-05-11 16:04:16 +02:00
sort.irp.f Sorting with C stdlib 2023-02-16 10:45:53 +01:00
transpose.irp.f Initial commit 2019-01-25 11:39:31 +01:00
units.irp.f add some conversions factors 2023-03-11 22:12:48 +01:00
util.irp.f NO: working on AAB contractions 2023-06-05 15:13:18 +02:00

README.rst 

=====
utils
=====

Contains general purpose utilities (sorting, maps, etc).